2011
DOI: 10.1103/physrevb.83.085420
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Green’s function method for calculation of adsorption of organic molecules on noble metal nanoparticles

Abstract: A numerical method for the calculation of electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms is calculated within the local density version of the density functional method. A model of an Ag atom embedded in the center of a spherical jellium cluster is used. The host electron Green's function is calculated by means of the spherically symmetric expansion. The … Show more

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